2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane

C27H44F2O4 — CID 20599494

IUPAC2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCC1COC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)OC1
InChIInChI=1S/C27H44F2O4/c1-2-3-4-5-20-15-30-27(31-16-20)24-17-32-26(33-18-24)23-12-10-22(11-13-23)21-8-6-19(7-9-21)14-25(28)29/h14,19-24,26-27H,2-13,15-18H2,1H3
InChIKeyWMKXOSJSYROKKK-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.94
Rot. Bonds8

About 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane

2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane (PubChem CID 20599494) has the molecular formula C27H44F2O4 and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
PubChem CID20599494
Molecular FormulaC27H44F2O4
Molecular Weight470.64 g/mol
Exact Mass470.32
IUPAC Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCC1COC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)OC1
InChIInChI=1S/C27H44F2O4/c1-2-3-4-5-20-15-30-27(31-16-20)24-17-32-26(33-18-24)23-12-10-22(11-13-23)21-8-6-19(7-9-21)14-25(28)29/h14,19-24,26-27H,2-13,15-18H2,1H3
InChIKeyWMKXOSJSYROKKK-UHFFFAOYSA-N
XLogP6.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane (CID 20599494) is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane is CCCCCC1COC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)OC1.
What is the InChIKey of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The InChIKey is WMKXOSJSYROKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F2O4/c1-2-3-4-5-20-15-30-27(31-16-20)24-17-32-26(33-18-24)23-12-10-22(11-13-23)21-8-6-19(7-9-21)14-25(28)29/h14,19-24,26-27H,2-13,15-18H2,1H3.
What are the key properties of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane has a molecular weight of 470.64 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane is sourced from PubChem (CID 20599494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).